MassBank Record: OUF00465

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Succinic acid; GC-EI-TOF; MS; n TMS; RT:449.444 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00465
RECORD_TITLE: Succinic acid; GC-EI-TOF; MS; n TMS; RT:449.444 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Succinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.0266100000000051295501179993152618408203125
CH$SMILES: OC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
CH$LINK: CAS 110-15-6
CH$LINK: CHEBI 15741 30031 30779
CH$LINK: CHEMSPIDER 1078
CH$LINK: COMPTOX DTXSID6023602
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: KEGG C00042 D00635 D00676 D00794 D01269 D01455 D02327 D02670 D02734 D03412 D03519
CH$LINK: LIPIDMAPS LMFA01170043
CH$LINK: PUBCHEM 1110

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1307.811
AC$CHROMATOGRAPHY: RETENTION_TIME 449.444 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0900000000-bf336910bb37d7f78140
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 12 12
  87 8 8
  88 4 4
  89 8 8
  90 1 1
  92 1 1
  93 3 3
  95 1 1
  99 7 7
  100 1 1
  101 9 9
  102 2 2
  103 7 7
  104 1 1
  105 4 4
  113 11 11
  114 1 1
  115 13 13
  116 23 23
  117 16 16
  118 2 2
  119 4 4
  128 3 3
  129 84 84
  130 12 12
  131 22 22
  132 4 4
  133 39 39
  134 5 5
  135 4 4
  143 6 6
  145 7 7
  146 1 1
  147 999 999
  148 157 157
  149 87 87
  150 9 9
  151 2 2
  156 2 2
  157 5 5
  163 2 2
  172 45 45
  173 23 23
  174 4 4
  175 3 3
  190 1 1
  203 3 3
  217 2 2
  218 6 6
  219 1 1
  247 76 76
  248 15 15
  249 7 7
  262 4 4
//